N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C16H22F3NO — CID 43435217

IUPACN-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1cccc(CNC2CCCC(OCC(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3NO/c1-12-4-2-5-13(8-12)10-20-14-6-3-7-15(9-14)21-11-16(17,18)19/h2,4-5,8,14-15,20H,3,6-7,9-11H2,1H3
InChIKeyIXJZSVMGXPTSCC-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.97
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43435217) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43435217
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1cccc(CNC2CCCC(OCC(F)(F)F)C2)c1
InChIInChI=1S/C16H22F3NO/c1-12-4-2-5-13(8-12)10-20-14-6-3-7-15(9-14)21-11-16(17,18)19/h2,4-5,8,14-15,20H,3,6-7,9-11H2,1H3
InChIKeyIXJZSVMGXPTSCC-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43435217) is N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is Cc1cccc(CNC2CCCC(OCC(F)(F)F)C2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is IXJZSVMGXPTSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-12-4-2-5-13(8-12)10-20-14-6-3-7-15(9-14)21-11-16(17,18)19/h2,4-5,8,14-15,20H,3,6-7,9-11H2,1H3.
What are the key properties of N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43435217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).